Molecule

ID:59867

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₅
Molecular Mass
288.29524
Exact Mass
288.09977361
Charge
0
InChI
InChI=1S/C16H16O5/c1-8-6-12(20-9(2)15(17)18)14-10-4-3-5-11(10)16(19)21-13(14)7-8/h6-7,9H,3-5H2,1-2H3,(H,17,18)
InChIKey
YGGFKEHKKRYCAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
Isomeric Smiles
c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.4524412
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.824298
LogD (pH = 7.4)
-0.52740616
Log P
2.8616452
Molar Refractivity
75.0694
Polarizability
29.01484
Polar Surface Area
72.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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